tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C43H58FN7O9S — CID 165118479

About tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 165118479) has the molecular formula C43H58FN7O9S and a molecular weight of 868.04 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 165118479
• Molecular Formula: C43H58FN7O9S
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.40
• IUPAC Name: tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)s2)CC1
• InChI: InChI=1S/C43H58FN7O9S/c1-40(2,3)57-36(53)46-34(47-37(54)58-41(4,5)6)50-21-17-26(18-22-50)29-14-13-28(25-30(29)44)45-33(52)32-16-15-31(61-32)27-19-23-51(24-20-27)35(48-38(55)59-42(7,8)9)49-39(56)60-43(10,11)12/h13-17,19,25H,18,20-24H2,1-12H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56)
• InChIKey: DJJMTBMMWUVJNF-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 189.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 165118479) is tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CC=C(c2ccc(C(=O)Nc3ccc(C4=CCN(/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c(F)c3)s2)CC1.

What is the InChIKey of tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is DJJMTBMMWUVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58FN7O9S/c1-40(2,3)57-36(53)46-34(47-37(54)58-41(4,5)6)50-21-17-26(18-22-50)29-14-13-28(25-30(29)44)45-33(52)32-16-15-31(61-32)27-19-23-51(24-20-27)35(48-38(55)59-42(7,8)9)49-39(56)60-43(10,11)12/h13-17,19,25H,18,20-24H2,1-12H3,(H,45,52)(H,46,47,53,54)(H,48,49,55,56).

What are the key properties of tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 868.04 g/mol, XLogP of 8.95, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[4-[5-[[4-[1-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]carbamoyl]thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 165118479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).